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Molecule
2-(Trifluoromethyl)Pyrimidine
CAS: 116470-67-8 · C5H3F3N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116470-67-8
- Molecular Formula
- C5H3F3N2
- Molecular Mass
- 148.09 g/mol
Identifiers
CAS Registry Number
116470-67-8
SMILES
FC(F)(F)c1ncccn1
InChI Key
BQDJLAWUTBCDHK-UHFFFAOYSA-N
InChI
InChI=1S/C5H3F3N2/c6-5(7,8)4-9-2-1-3-10-4/h1-3H
Names and Synonyms
- 2-(Trifluoromethyl)Pyrimidine Systematic Name
- Pyrimidine, 2-(trifluoromethyl)- Synonym
- 2-(Trifluoromethyl)pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.09 g/mol | CAS Common Chemistry |
| 148.08700000000002 g/mol | RDKit | |
| 148.087 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NC=CC=N1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3F3N2/c6-5(7,8)4-9-2-1-3-10-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=BQDJLAWUTBCDHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Trifluoromethyl)pyrimidine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 1.4953999999999996 | RDKit |
| 1.4954 | RDKit | |
| Molar Refractivity | 27.033999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 148.024832756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 148.09 g/mol. Edit any field — others recompute live.
